Basic information
- CAS
77-04-3- Standard SMILES
CCC1(CC)C(=O)C=CNC1=O- InChIKey
NZASCBIBXNPDMH-UHFFFAOYSA-N- Molecular formula
- C9H13NO2
- Average molar mass
- 167.2 g/mol
- Monoisotopic mass
- 167.09462866
Names & identifiers
- Preferred name
- Pyrithyldione
- IUPAC
- 3,3-diethyl-1H-pyridine-2,4-dione
- English name
- PYRITHYLDIONE
- Molecular formula
- C9H13NO2
- Molecular weight
- 167.21
Names & synonyms
pyrithyldione77-04-3DidropyridineBenedorm3,3-Diethyl-2,4(1H,3H)-pyridinedionePyrithyldionum3,3-diethyl-1,2,3,4-tetrahydropyridine-2,4-dionePiritildionaDTXSID4045262NSC-897338AB20823CKDTXCID2025262
Show more names
Pyridionenu903Nu 903PersidonPrezidonPyridionTetridin
RefChem:8709713,3-diethyl-1,2,3,4-tetrahydro-2,4-pyridinedioneN05CE03201-000-5PersedonPyrithyldionPresidonDihydroprylone
Database identifiers
- CAS
77-04-3- PubChem CID
- 4994
- DTXSID
DTXSID4045262- ChEMBL
CHEMBL1722501- ChEBI
CHEBI:94590- UNII
- 8AB20823CK
- EC Number
- 201-000-5
- Nikkaji
- J22.049C
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 46.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 239
Experimental & physicochemical properties
Kovats Retention Index1520；1510；1530；1557
Collision Cross Section
141.7 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；131.74 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；126.8 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；132.82 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 92 · 92-93°; mp 97-98°; mp 81-86° [Scheibl, Wachter, Arch. Toxikol. 18, 253 (1960)]
- Boiling point
- 187 · 187-189 °C (14 mmHg)
- Density
- 1.1222 · 1.1222 (rough estimate)
- refractive index
- 1.468 · 1.4680 (estimate)
- storage temp.
- Room Temperature
- solubility
- Dichloromethane; Ethyl Acetate; Methanol
- pka
- 11.69 · 11.69±0.40(Predicted)
- form
- Solid
- color
- Pale Yellow
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 AB20823CK · 8AB20823CK
- ATC code
- 5 CE03 · N05CE03
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21
- Safety Statements
- 22 · 22
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- risk_code
- 20/21
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Pharmacology
ATC Code
N - Nervous system；N05 - Psycholeptics；N05C - Hypnotics and sedatives；N05CE - Piperidinedione derivatives；N05CE03 - Pyrithyldione
QN - Nervous system；QN05 - Psycholeptics；QN05C - Hypnotics and sedatives；QN05CE - Piperidinedione derivatives；QN05CE03 - Pyrithyldione
Uses & manufacturing
Use ClassificationPharmaceuticals
Applications
Useshypnotic, sedative
UsesPyridione is an intermediate in the synthesis of Methyprylon (M338670), which is a sedative/hypnotic drug used for treating insomnia.
Upstream & downstream products
Downstream products
Suppliers5 total
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
Additional notes
DefinitionChEBI: 3,3-diethyl-1H-pyridine-2,4-dione is a tetrahydropyridine.
Related reactions
1 records
Compound notes
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